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COMGENEX-ZINC04457306

 MMsINC code: MMs01140072
Type: Neutral
Formula: C14H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC)CCCCCC
InChI:   InChI=1/C14H23N3O2S/c1-3-5-6-7-9-17(13(19)4-2)11-12(18)16-14-15-8-10-20-14/h8,10H,3-7,9,11H2,1-2H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.423 g/mol  logS: -3.40869  SlogP: 2.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619153  Sterimol/B1: 2.46765  Sterimol/B2: 3.48717  Sterimol/B3: 3.74847
  Sterimol/B4: 8.37115  Sterimol/L: 17.863 
 
 Surface and Volume Properties
  Accessible surface: 586.684  Positive charged surface: 409.549  Negative charged surface: 177.135  Volume: 295.5
  Hydrophobic surface: 440.339  Hydrophilic surface: 146.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.